Detailed information for compound 68627

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 621.686 | Formula: C34H35N7O5
  • H donors: 4 H acceptors: 5 LogP: 4.27 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)O)Cn1cc(c2ccccc2)c(nc1=O)N1CCC(CC1)CNc1nc2c([nH]1)cccc2)OCc1ccccc1
  • InChi: 1S/C34H35N7O5/c42-31(43)29(38-34(45)46-22-24-9-3-1-4-10-24)21-41-20-26(25-11-5-2-6-12-25)30(39-33(41)44)40-17-15-23(16-18-40)19-35-32-36-27-13-7-8-14-28(27)37-32/h1-14,20,23,29H,15-19,21-22H2,(H,38,45)(H,42,43)(H2,35,36,37)/t29-/m0/s1
  • InChiKey: YKKBUJHLSMGIMD-LJAQVGFWSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.017 0.0285 0.0311
Loa Loa (eye worm) hypothetical protein 0.0322 0.266 0.2901
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0322 0.266 0.2901
Schistosoma mansoni serine/threonine protein kinase 0.0738 0.9172 1
Schistosoma mansoni thyroid hormone receptor 0.0322 0.266 0.2901
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0738 0.9172 1
Brugia malayi nuclear receptor RXR 0.017 0.0285 0.0311
Echinococcus granulosus ecdysone induced protein 78C 0.0322 0.266 0.2901
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0322 0.266 0.266
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.017 0.0285 0.0311
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0322 0.266 0.2901
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0322 0.266 0.2901
Loa Loa (eye worm) hypothetical protein 0.0322 0.266 0.2901
Echinococcus multilocularis ecdysone induced protein 78C 0.0322 0.266 0.266
Loa Loa (eye worm) hypothetical protein 0.0322 0.266 0.2901
Schistosoma mansoni nuclear hormone receptor 0.0322 0.266 0.2901
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0322 0.266 0.2901
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0738 0.9172 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0738 0.9172 0.9172
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0322 0.266 0.2901
Echinococcus multilocularis integrin beta 2 0.028 0.2011 0.2011
Schistosoma mansoni retinoid-x-receptor (RXR) 0.017 0.0285 0.0311
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0322 0.266 0.2901
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0322 0.266 0.2901
Loa Loa (eye worm) hypothetical protein 0.0322 0.266 0.2901
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0322 0.266 0.2901
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0322 0.266 0.2901
Schistosoma mansoni RAR-like nuclear receptor 0.0322 0.266 0.2901
Echinococcus multilocularis FTZ F1 alpha 0.0322 0.266 0.266
Schistosoma mansoni retinoic acid receptor RXR 0.0322 0.266 0.2901
Brugia malayi Nuclear hormone receptor-like 1 0.0322 0.266 0.2901
Loa Loa (eye worm) hypothetical protein 0.017 0.0285 0.0311
Brugia malayi Steroid receptor seven-up type 2 0.0322 0.266 0.2901
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0738 0.9172 1
Brugia malayi hypothetical protein 0.017 0.0285 0.0311
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0322 0.266 0.2901
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0322 0.266 0.2901
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0322 0.266 0.2901
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0322 0.266 0.2901
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0322 0.266 0.2901
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.017 0.0285 0.0311
Brugia malayi photoreceptor-specific nuclear receptor 0.0322 0.266 0.2901
Brugia malayi hypothetical protein 0.017 0.0285 0.0311
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0322 0.266 0.2901
Brugia malayi nuclear receptor NHR-88 0.0322 0.266 0.2901
Brugia malayi Protein kinase domain containing protein 0.0738 0.9172 1
Loa Loa (eye worm) hypothetical protein 0.017 0.0285 0.0311
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0322 0.266 0.2901
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0738 0.9172 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0322 0.266 0.2901
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0322 0.266 0.2901
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0322 0.266 0.2901
Brugia malayi ecdysteroid receptor 0.0322 0.266 0.2901
Loa Loa (eye worm) hypothetical protein 0.0322 0.266 0.2901
Loa Loa (eye worm) hypothetical protein 0.017 0.0285 0.0311
Schistosoma mansoni integrin beta subunit 0.0223 0.1111 0.1211
Echinococcus multilocularis thyroid hormone receptor alpha 0.0322 0.266 0.266
Echinococcus granulosus FTZ F1 alpha 0.0322 0.266 0.2901
Brugia malayi steroid hormone receptor 0.0322 0.266 0.2901
Loa Loa (eye worm) hypothetical protein 0.0322 0.266 0.2901
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0322 0.266 0.2901
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0322 0.266 0.2901
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0322 0.266 0.2901
Schistosoma mansoni thyroid hormone receptor 0.0322 0.266 0.2901
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0322 0.266 0.2901
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0322 0.266 0.2901
Schistosoma mansoni steroid hormone receptor ad4bp 0.0322 0.266 0.2901
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0322 0.266 0.266
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.3545 0.3865
Brugia malayi Nuclear hormone receptor-like 1 0.017 0.0285 0.0311
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.017 0.0285 0.0285
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0322 0.266 0.2901
Echinococcus granulosus integrin beta 2 0.028 0.2011 0.2192
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0322 0.266 0.2901
Brugia malayi nuclear hormone receptor 0.0322 0.266 0.2901
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0322 0.266 0.266
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0322 0.266 0.266
Onchocerca volvulus Bile acid receptor homolog 0.0322 0.266 0.2901
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0322 0.266 0.2901
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0738 0.9172 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0322 0.266 0.2901
Loa Loa (eye worm) steroid hormone receptor 0.0322 0.266 0.2901
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0322 0.266 0.2901
Loa Loa (eye worm) hypothetical protein 0.017 0.0285 0.0311
Loa Loa (eye worm) hypothetical protein 0.0322 0.266 0.2901
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0322 0.266 0.266
Loa Loa (eye worm) hypothetical protein 0.017 0.0285 0.0311
Brugia malayi Nuclear hormone receptor-like 1 0.017 0.0285 0.0311
Schistosoma mansoni coup transcription factor 0.0322 0.266 0.2901
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0322 0.266 0.2901
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0322 0.266 0.2901
Onchocerca volvulus 0.0322 0.266 0.2901
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0322 0.266 0.2901
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0322 0.266 0.2901
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0322 0.266 0.266
Loa Loa (eye worm) hypothetical protein 0.0322 0.266 0.2901
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0322 0.266 0.2901
Loa Loa (eye worm) integrin beta-2 0.0378 0.3545 0.3865
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0322 0.266 0.2901

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15.5 nM Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay. ChEMBL. 12482416
IC50 (binding) = 15.5 nM Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay. ChEMBL. 12482416

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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